CID 6481316

(2s)-2-[(3as,6s,6ar)-6-methyl-4-(4-nitrobenzoyl)-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carbonyl]-n-(4-isopropylphenyl)pyrrolidine-1-carboxamide

Structural Information

Molecular Formula
C29H33N5O6
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)N(C1=O)C(=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C29H33N5O6/c1-17(2)19-6-10-21(11-7-19)30-29(38)31-15-4-5-24(31)28(37)32-16-14-23-25(32)18(3)26(35)33(23)27(36)20-8-12-22(13-9-20)34(39)40/h6-13,17-18,23-25H,4-5,14-16H2,1-3H3,(H,30,38)/t18-,23-,24-,25+/m0/s1
InChIKey
HNLMWGWBZWUKPU-PAWHMVCQSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(4-nitrobenzoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.2431 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.25038 228.7
[M+Na]+ 570.23232 227.4
[M-H]- 546.23582 238.9
[M+NH4]+ 565.27692 233.2
[M+K]+ 586.20626 220.7
[M+H-H2O]+ 530.24036 224.2
[M+HCOO]- 592.24130 240.5
[M+CH3COO]- 606.25695 246.0
[M+Na-2H]- 568.21777 220.3
[M]+ 547.24255 223.8
[M]- 547.24365 223.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.